CID 936825

65040-36-0

Structural Information

Molecular Formula

C₁₀H₇BrClNO

SMILES

C1=CC2=C(C=C1Br)C(=CN2)C(=O)CCl

InChI

InChI=1S/C10H7BrClNO/c11-6-1-2-9-7(3-6)8(5-13-9)10(14)4-12/h1-3,5,13H,4H2

InChIKey

RYJJRBVIRXGVHX-UHFFFAOYSA-N

Compound name

1-(5-bromo-1H-indol-3-yl)-2-chloroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 270.93994 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	271.94722	149.0
[M+Na]+	293.92916	163.7
[M-H]-	269.93266	154.3
[M+NH4]+	288.97376	171.2
[M+K]+	309.90310	149.8
[M+H-H2O]+	253.93720	150.0
[M+HCOO]-	315.93814	165.1
[M+CH3COO]-	329.95379	164.2
[M+Na-2H]-	291.91461	155.6
[M]+	270.93939	170.2
[M]-	270.94049	170.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe